
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/23/2012 at 21:46:30
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -444.3083935     RMS force=    0.9970117599E-06
 OPTIM> Final energy  =    -444.6863347     RMS force=    0.9296434210E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     48298.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.3806 Dev= 4.10% S= 40.65 time= 39.84
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time= 111.53

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1373 steps. Energy=    -445.4258286       time=      17.27
 Minus side of path:                    1313 steps. Energy=    -444.3083935       time=      14.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4258286  1.2500         -444.1758255 0.13257         -444.3083935  37.754  35.072   2.178 100.102
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1351 steps. Energy=    -445.3120033       time=      16.33
 Minus side of path:                    1304 steps. Energy=    -445.3976353       time=      16.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3120033 0.63907         -444.6729345 0.72470         -445.3976353  24.992  11.875   5.056  43.114
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     41887.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.69     5     4       34.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3514 Dev= 0.46% S= 8.54 time= 1.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  26.08

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1257 steps. Energy=    -445.3976353       time=      15.90
 Minus side of path:                    1262 steps. Energy=    -444.6863347       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3976353  3.8211         -441.5765110  3.1098         -444.6863347   8.699   7.692  29.380   7.420
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0402 Dev= 0.49% S= 36.26 time= 26.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  67.16
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1346 steps. Energy=    -445.4258286       time=      15.93
 Minus side of path:                    1310 steps. Energy=    -444.3083935       time=      16.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4258286  1.2500         -444.1758255 0.13257         -444.3083935  37.756  35.076   2.174 100.296
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     49338.    
 decide> The unconnected minima in the chain and their distances are:
     5       36.68     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0232 Dev= 0.59% S= 39.03 time= 32.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  64.97
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     82865.    
 decide> The unconnected minima in the chain and their distances are:
     4       34.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0619 Dev= 5.18% S= 41.58 time= 143.80
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  71.78
 isnewts> transition state is the same as number        1 energy=     -444.1758255281
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     96597.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0442 Dev= 4.37% S= 43.12 time= 140.77
 Following    3 images are candidates for TS:    7   15   19  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         28
 DNEB run yielded 3 true transition state(s) time= 104.50
 isnewts> transition state is the same as number        1 energy=     -444.1758255267
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1289 steps. Energy=    -444.5880173       time=      13.54
 Minus side of path:                    1279 steps. Energy=    -445.3120033       time=      13.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173  3.1511         -441.4368960  3.8751         -445.3120033   9.113   7.798  28.902   7.543
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1291 steps. Energy=    -444.6863347       time=      13.82
 Minus side of path:                    1348 steps. Energy=    -444.5880173       time=      14.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6863347 0.74725         -443.9390823 0.64894         -444.5880173  25.060  12.232   4.785  45.556
        Known (#2)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     41082.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.51     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0479 Dev= 2.43% S= 37.85 time= 26.68
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        111
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  97.09
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -441.4368960437
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1282 steps. Energy=    -444.5880173       time=      14.81
 Minus side of path:                    1277 steps. Energy=    -445.3120033       time=      15.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173  3.1511         -441.4368960  3.8751         -445.3120033   9.113   7.798  28.891   7.546
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     82164.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.51     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0267 Dev= 4.38% S= 41.25 time= 141.59
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         92
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time= 110.76
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        5 energy=     -441.4368960437
 tryconnect> Will not repeat search for TS      2 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     98677.    
 decide> The unconnected minima in the chain and their distances are:
     5       36.68     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0291 Dev= 7.52% S= 44.68 time= 142.09
 Following    2 images are candidates for TS:    8   18  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  81.75
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        2 energy=     -444.6729344722
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1350 steps. Energy=    -445.3120033       time=      14.72
 Minus side of path:                    1335 steps. Energy=    -445.3976353       time=      14.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3120033 0.63907         -444.6729345 0.72470         -445.3976353  24.992  11.877   5.053  43.143
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.23073E+06
 decide> The unconnected minima in the chain and their distances are:
     6       61.33     3 
 

 tryconnect> 630-iteration DNEB run for minima 3_S and 6_F using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1019074390    
 Double-ended search iterations= 630 RMS= 0.0206 Dev= 3.86% S= 72.82 time= 86.19
 Following    2 images are candidates for TS:    8   12  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):        106
 DNEB run yielded 2 true transition state(s) time= 114.47
 isnewts> transition state is the same as number        6 energy=     -443.9390822535
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1298 steps. Energy=    -445.0094280       time=      14.01
 Minus side of path:                    1282 steps. Energy=    -444.9478197       time=      13.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0094280 0.24946         -444.7599676 0.18785         -444.9478197  11.447   8.637   6.691  32.580
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1317 steps. Energy=    -444.6863347       time=      13.91
 Minus side of path:                    1334 steps. Energy=    -444.5880173       time=      14.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6863347 0.74725         -443.9390823 0.64894         -444.5880173  25.060  12.234   4.781  45.596
        Known (#2)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.16354E+06
 decide> The unconnected minima in the chain and their distances are:
     2       54.07     8     7       17.57     3 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 8_U using 16 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 560 RMS= 0.1532 Dev= 5.57% S= 65.07 time= 67.53
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  53.94

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1316 steps. Energy=    -444.9478197       time=      14.07
 Minus side of path:                    1432 steps. Energy=    -445.3120033       time=      15.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9478197 0.61564         -444.3321791 0.97982         -445.3120033  59.647  55.959   1.994 109.343
        Known (#8)                                              Known (#4)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 7_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0171 Dev= 0.37% S= 17.72 time= 6.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  24.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1271 steps. Energy=    -445.0094280       time=      13.56
 Minus side of path:                    1313 steps. Energy=    -445.4258286       time=      14.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0094280 0.11034         -444.8990851 0.52674         -445.4258286  18.262  17.571   4.246  51.347
        Known (#7)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -444.3083935 0.13257        -444.1758255  1.2500        -445.4258286  37.754  35.072   2.178 100.102
  12     -445.4258286 0.52674        -444.8990851 0.11034        -445.0094280  18.262  17.571   4.246  51.347
   9     -445.0094280 0.24946        -444.7599676 0.18785        -444.9478197  11.447   8.637   6.691  32.580
  11     -444.9478197 0.61564        -444.3321791 0.97982        -445.3120033  59.647  55.959   1.994 109.343
   2     -445.3120033 0.63907        -444.6729345 0.72470        -445.3976353  24.992  11.875   5.056  43.114
   3     -445.3976353  3.8211        -441.5765110  3.1098        -444.6863347   8.699   7.692  29.380   7.420

 Number of TS in the path       =      6
 Number of cycles               =     10

 Elapsed time=                              2139.48
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            170773 time=        1303.26 %= 60.9
 OPTIM> # of energy+gradient+Hessian calls=      1314 time=         384.42 %= 18.0
